ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate

• ChemBase编号: 136393
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: CCOC(=O)CC1(COC1)NC1CCC(CC1)O
• Canonical SMILES: CCOC(=O)CC1(COC1)NC1CCC(CC1)O
• InChI: InChI=1S/C13H23NO4/c1-2-18-12(16)7-13(8-17-9-13)14-10-3-5-11(15)6-4-10/h10-11,14-15H,2-9H2,1H3
• InChIKey: TXRJDPYEJIGGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate
• IUPAC传统名: ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate
• 别名: Ethyl {3-[(4-hydroxycyclohexyl)amino]-3-oxetanyl}acetate

登记号

• MDL号: MFCD14586438
• PubChem SID: 162230663
• PubChem CID: 71309775

理论计算性质

• Acid pKa: 15.256604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.197585
• LogD (pH = 7.4): -0.46682426
• Log P: 0.20240691
• 摩尔折射率: 66.3131 cm^3
• 极化性: 26.856407 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H23NO4

详细说明

Sigma Aldrich - L500410

Other Notes
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